3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid

C25H25F2N3O4 — CID 175002474

IUPAC3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid
SMILESCN1C[C@H](N(C(=O)NCCC(=O)O)c2cccc(-c3ccc(F)cc3F)c2)C(=O)C2=C1CCC2
InChIInChI=1S/C25H25F2N3O4/c1-29-14-22(24(33)19-6-3-7-21(19)29)30(25(34)28-11-10-23(31)32)17-5-2-4-15(12-17)18-9-8-16(26)13-20(18)27/h2,4-5,8-9,12-13,22H,3,6-7,10-11,14H2,1H3,(H,28,34)(H,31,32)/t22-/m0/s1
InChIKeyANEZMKVLENBOFH-QFIPXVFZSA-N
MW469.49 g/mol
LogP3.94
Rot. Bonds6

About 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid

3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid (PubChem CID 175002474) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid
PubChem CID175002474
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid
SMILESCN1C[C@H](N(C(=O)NCCC(=O)O)c2cccc(-c3ccc(F)cc3F)c2)C(=O)C2=C1CCC2
InChIInChI=1S/C25H25F2N3O4/c1-29-14-22(24(33)19-6-3-7-21(19)29)30(25(34)28-11-10-23(31)32)17-5-2-4-15(12-17)18-9-8-16(26)13-20(18)27/h2,4-5,8-9,12-13,22H,3,6-7,10-11,14H2,1H3,(H,28,34)(H,31,32)/t22-/m0/s1
InChIKeyANEZMKVLENBOFH-QFIPXVFZSA-N
XLogP3.94
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid
CID 175006248
3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175004688
3-[[[3-(2,4-difluorophenyl)phenyl]-(7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)carbamoyl]amino]propanoic acid
CID 175002269
3-[[[3-(4-fluorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175002379
3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175005524
3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175002849
3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid
CID 175004667
(3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid
CID 135365793
3-[[5-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]pentyl-methylcarbamoyl]amino]propanoic acid
CID 122019137
3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175005351
sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate
CID 175562722
3-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122019188

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid (CID 175002474) is 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid is CN1C[C@H](N(C(=O)NCCC(=O)O)c2cccc(-c3ccc(F)cc3F)c2)C(=O)C2=C1CCC2.
What is the InChIKey of 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid?
The InChIKey is ANEZMKVLENBOFH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c1-29-14-22(24(33)19-6-3-7-21(19)29)30(25(34)28-11-10-23(31)32)17-5-2-4-15(12-17)18-9-8-16(26)13-20(18)27/h2,4-5,8-9,12-13,22H,3,6-7,10-11,14H2,1H3,(H,28,34)(H,31,32)/t22-/m0/s1.
What are the key properties of 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid?
3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid has a molecular weight of 469.49 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 175002474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).